Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 4.400000 RI-approximation to the Coulomb term is turned on functions 82 IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 147 ENuc 9.6970783735 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.866e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 0 2 SP BP86 def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; -39.85619647 9.69707837 -49.55327484 -71.70352497 22.15025013 -79.52430113 39.66810466 2.00474164 4.999990078086 3.999999248298 8.999989326384 -6.211486867572 -0.282239973794 -6.493726841366 0.753888 0.5 0.750000 0.003888 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -269.7495 -17.0138 -10.3706 -10.3662 -5.5129 0.5592 2.3499 2.3501 3.3471 3.3488 3.4456 5.4195 8.6404 8.6445 8.7615 10.1602 10.1620 15.7374 15.7414 15.8345 16.2500 18.3768 19.6709 19.6721 19.9858 20.0963 20.1033 21.9866 24.2751 24.2778 28.8127 30.7421 30.7463 33.1827 33.1842 43.2654 43.2687 44.0762 45.9675 48.5503 48.5565 49.1239 49.1303 49.7780 50.5627 53.4193 55.2000 55.2095 60.9188 60.9210 62.9587 64.0347 64.1782 64.1808 66.9476 66.9491 67.8490 70.8363 70.8375 71.8310 73.7739 74.7400 74.7530 81.2158 86.1728 86.1774 90.2238 90.2281 92.4166 94.8204 99.8392 99.8426 102.8812 102.9058 108.1665 134.8640 136.8556 136.8732 137.9128 139.6444 139.6509 147.0560 147.0659 147.8938 148.4985 153.3372 153.3525 156.4136 156.7219 159.7296 159.9021 159.9082 162.0324 162.0457 170.0036 170.3227 170.3231 172.9755 178.8866 178.9003 179.3416 179.3676 183.0270 189.4613 189.4798 192.8936 192.9347 198.0931 198.1010 199.3061 201.6656 201.7983 201.8021 202.7424 202.7503 204.1462 213.4006 218.7078 219.3808 219.4194 219.4372 221.1723 221.1744 221.4793 221.4849 223.6364 226.7046 226.7060 234.8165 237.8539 242.2464 245.2589 245.2964 254.8463 254.9010 262.1764 265.9607 265.9714 268.1619 279.2973 298.2007 298.2760 306.2987 306.3484 359.2141 774.7375 4003.7314 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -269.3681 -16.0785 -10.1021 -10.0976 -2.9550 0.7785 2.4170 2.4172 3.4298 3.4315 4.3967 6.3840 8.7781 8.7822 9.2324 10.9640 10.9660 15.8495 15.8535 16.1890 16.7073 19.3526 20.3831 20.3840 20.6846 20.6918 21.6425 22.3662 24.3387 24.3413 29.3203 31.2002 31.2041 33.3834 33.3849 44.5219 44.5255 45.6871 45.9906 48.8600 48.8667 49.9787 49.9851 51.2010 51.4712 53.5784 56.2310 56.2416 61.2009 61.2033 63.6983 64.6378 64.6420 64.6758 66.8949 66.8963 69.4197 71.1094 71.1106 71.7414 73.8130 75.2758 75.2889 82.3842 86.3391 86.3438 91.4220 91.4264 93.6773 96.0863 100.1681 100.1688 103.1345 103.1555 108.4808 136.4937 137.6338 137.6513 138.4924 141.2563 141.2636 148.2031 148.2130 148.4295 149.9463 154.9671 154.9832 157.1416 157.2045 159.6768 160.1914 160.1965 162.1681 162.1819 170.6706 170.7045 170.7053 173.4013 179.6906 179.7187 180.9353 180.9486 185.7879 189.6428 189.6590 193.1527 193.1933 197.9738 197.9811 199.6119 201.6553 202.2621 202.2652 203.1871 203.1953 204.8259 213.5921 218.6081 219.3154 219.5790 219.5946 221.1197 221.1219 221.3731 221.3809 224.0703 226.8398 226.8415 234.9839 238.3247 242.0876 245.3133 245.3495 254.7788 254.8318 262.2551 266.6793 266.6906 269.5313 279.3488 298.4364 298.5161 306.4410 306.4865 359.8426 775.7306 4003.9971 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.256468 0.085385 0.085509 0.085574 1.127906 -0.042637 -0.042623 -0.042646 0 1 2 3 C H H H 0.410782 -0.136929 -0.136967 -0.136885 0.748135 0.083956 0.083969 0.083941 0 1 2 3 C H H H 6.2565 0.9146 0.9145 0.9144 6.0000 1.0000 1.0000 1.0000 -0.2565 0.0854 0.0855 0.0856 3.8624 1.0175 1.0175 1.0175 2.9562 1.0135 1.0136 1.0135 0.9062 0.0040 0.0040 0.0040 0.9854 0.9854 0.9853 0 1 0 2 0 3 -39.856196465248 0.00109 -0.00084 0.00025 -0.00106 0.00060 -0.00046 -0.00070 0.00054 -0.00015 0.00054 0.00138